GENERAL INFO

Title: /PFPeS/Pathway_VI/Intermediate Pathway_VI_Intermediate_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472091
Program: Orca 6.0.0 - RELEASE
Author: Lemmens, Shannon
Formula: C5F11O3S
Calculation type: Single point
Method: DLPNO-CCSD(T) HFTyp UHF TightPNO

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 F4 1.381896
C1 S17 1.930522
C1 C5 1.550049
C1 C2 1.553256
C2 F11 1.371623
C2 C6 1.576316
C2 F10 1.347941
F3 C8 1.330228
C5 F12 1.339450
C5 F13 1.334260
C5 F14 1.356609
C6 C8 1.562434
C6 F7 1.335453
C6 F9 1.357302
C8 F15 1.345525
C8 F16 1.339474
S17 O19 1.449713
S17 O18 1.450424
S17 O20 1.447732

Total SCF energy

Value Units
Total Energy -1905.98442424823224 Eh
Nuclear Repulsion 2316.62284362833543 Eh
Electronic Energy -4222.60726787656768 Eh
One Electron Energy -7290.59521818009034 Eh
Two Electron Energy 3067.98795030352267 Eh
Potential Energy -3810.22354879232898 Eh
Kinetic Energy 1904.23912454409674 Eh
Virial Ratio 2.00091653389621
DLPNO-CCSD(T) CCSD Energy -1910.38499836
DLPNO-CCSD(T) CCSD(T) Energy -1910.53584696

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 4.638062840 -6.719785999 -2.081723158
y 6.849883224 -9.409651531 -2.559768308
z 0.343548205 -0.379015239 -0.035467034
μ [Debye] 8.386871557

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.98442425 Eh
Final Single Point Energy -1910.53584696 Eh
Nuclear Repulsion 2316.62284363 Eh
<S^2> -0 (expected value: 0)
DLPNO-CCSD(T) CCSD Energy -1910.38499836
DLPNO-CCSD(T) CCSD(T) Energy -1910.53584696

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